3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

C23H20ClNO5S2 — CID 58838249

IUPAC3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESCCOc1ccc(-c2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(Cl)ccc43)s2)cc1
InChIInChI=1S/C23H20ClNO5S2/c1-2-30-18-7-3-15(4-8-18)21-10-12-23(31-21)32(28,29)25-14-16(5-11-22(26)27)19-13-17(24)6-9-20(19)25/h3-4,6-10,12-14H,2,5,11H2,1H3,(H,26,27)
InChIKeyOBFIGSPNAKGZIR-UHFFFAOYSA-N
MW490.00 g/mol
LogP5.68
Rot. Bonds8

About 3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (PubChem CID 58838249) has the molecular formula C23H20ClNO5S2 and a molecular weight of 490.00 g/mol. Its IUPAC name is 3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
PubChem CID58838249
Molecular FormulaC23H20ClNO5S2
Molecular Weight490.00 g/mol
Exact Mass489.05
IUPAC Name3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESCCOc1ccc(-c2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(Cl)ccc43)s2)cc1
InChIInChI=1S/C23H20ClNO5S2/c1-2-30-18-7-3-15(4-8-18)21-10-12-23(31-21)32(28,29)25-14-16(5-11-22(26)27)19-13-17(24)6-9-20(19)25/h3-4,6-10,12-14H,2,5,11H2,1H3,(H,26,27)
InChIKeyOBFIGSPNAKGZIR-UHFFFAOYSA-N
XLogP5.68
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid
CID 58838128
3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58837662
3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58838214
3-[5-chloro-1-[5-(5-methylfuran-2-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58837987
3-[1-[5-(3,4-dichlorophenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
CID 58838026
3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
CID 58056492
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
CID 58056434
3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977
3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid
CID 18449976
3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18449973
3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58838223

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (CID 58838249) is 3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is CCOc1ccc(-c2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(Cl)ccc43)s2)cc1.
What is the InChIKey of 3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is OBFIGSPNAKGZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO5S2/c1-2-30-18-7-3-15(4-8-18)21-10-12-23(31-21)32(28,29)25-14-16(5-11-22(26)27)19-13-17(24)6-9-20(19)25/h3-4,6-10,12-14H,2,5,11H2,1H3,(H,26,27).
What are the key properties of 3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 490.00 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58838249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).